Ssptools

Latest version: v0.4.1

Safety actively analyzes 685525 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 1 of 2

1.3059569

Replaced explicit calls to io functions from other modules with those in the io module.
Added horizontal grid to output of plotBS.py for easier readability. Remember that plotBS.py is for getting a basic view of the band structure. For detailed views as well as publication-worthy figures load the json generated by the script and make proper graphs.
Enabled --user flag for setup.py to prevent problems when using pip install -e (installation in development mode from source).

0.4.1

Added keywords "alignment" and "noalign" to BSData for alternative approaches to alignment to auto_align.

0.4.0

Added feature to define kpaths for appendKPaths.py that are based on reciprocal lattice vectors not belonging to the unit cell written in POSCAR. To accomplish this add an entry "reciprocal vectors" consisting of "old" and "new" to the json file.

0.3.3

Added shebang to sortPOS.

0.3.2

Adds a new script to sort atoms in POSCAR file by species.

0.3.1

For alignment the number of bands taken into account is now doubled if spin-orbit interaction was enabled in the VASP run (determined by the tag LSORBIT in the INCAR settings).
This feature was supposed to be in 0.3.0, which is why this is considered a bug fix.

Page 1 of 2

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.